2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid

C9H15F3N2O4 — CID 106110721

IUPAC2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NC(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-5(3-9(10,11)12)14-8(17)13-4-6(18-2)7(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyOWWMLYJMDHLDSL-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.73
Rot. Bonds6

About 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid

2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid (PubChem CID 106110721) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid
PubChem CID106110721
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid
SMILESCOC(CNC(=O)NC(C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O4/c1-5(3-9(10,11)12)14-8(17)13-4-6(18-2)7(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyOWWMLYJMDHLDSL-UHFFFAOYSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid (CID 106110721) is 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid is COC(CNC(=O)NC(C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is OWWMLYJMDHLDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-5(3-9(10,11)12)14-8(17)13-4-6(18-2)7(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid?
2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(4,4,4-trifluorobutan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106110721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).